Wiley最新文献

Within this work, we present the derivation and implementation of analytical gradients for the Gaussian-switching (SwiG) Conductor-like Polarizable Continuum Model (CPCM) with general nuclear coordinate-dependent non-static radii used for the creation of van der Waals-type cavities. This is done using the recently presented dynamic radii adjustment for continuum solvation (Draco) scheme. This allows for efficient geometry optimization and reasonable numerical Hessian calculations. The derived gradient is implemented in ORCA, and therefore is easily applicable. The derivation and implementation is validated by comparing analytical and numerical gradients and testing geometry optimizations on a diverse test set, including small organic compounds, metal-organic complexes, and highly charged species. We additionally test the continuity of the potential energy surface using an example where very strong changes in the radii occur. The computational efficiency of the derived gradient is investigated.

Shop scheduling and machine layout are two important aspects of discrete manufacturing. There are strong coupling relationships between them, but they were conducted separately in the past, which significantly limits the production performance improvement of discrete manufacturing. At the same time, in the actual process of workshop production, uncertain events not only often occur but also may make the existing scheduling schemes no longer suitable. To address such issues, the integrated optimisation of shop scheduling and machine layout for discrete manufacturing considering uncertain events is proposed in this paper, where the minimum material handling cost, the maximum space utilisation rate and the minimum production completion time are selected as the optimisation objectives. An improved immune genetic algorithm is designed to solve the corresponding mathematical model efficiently by dual-layer encoding, which is good at global optimisation. Moreover, multistrategy redundancy-aware workshop rescheduling is performed to respond to uncertain events that are regarded as production disturbances. The rationality and superiority of the proposed method are verified by a numerical case study of a discrete manufacturing workshop for wood–plastic composite materials with its integrated optimisation of shop scheduling and machine layout, as well as its rescheduling schemes under machine failures.

The decomposition of ammonia to produce hydrogen requires an efficient catalyst to lower the energy demand for this reaction. This study investigates the performance of NdCoO₃ in enhancing ammonia decomposition for hydrogen production. The NdCoO₃ perovskite is synthesized using the solution-combustion method with citric acid as fuel. The performance evaluation of the catalysts is conducted in a fixed-bed reactor. The catalysts are characterized by establishing the relationship between structure and activity. A fuel-to-metal ratio of 1.25:1 and a calcination temperature of 700 °C result in a catalyst with favorable physicochemical attributes. The catalyst 1.25:1NdCoO₃-700 is obtained, which achieves 96% ammonia conversion at 550 °C, with a hydrogen generation rate of 30.6 mmolgcat^−1.min⁻¹, making it the most active catalyst with an apparent activation energy (E_a) of 64.47 KJ mol⁻¹. The surface analysis reveals that variations in surface basicity and favorable porosity affected the activity of the 1.25:1NdCoO₃-T catalysts. The fuel-to-metal ratio and the calcination temperature are key factors influencing the activity of the NdCoO₃ catalyst.

Benzocyclotrimers (BCTs) have attracted growing interest due to their potential for building host molecules that act as tweezers, baskets, cages, bowls, and others that allow incoming molecular species to enter into their cavities forming a variety of host-guest complexes for fascinating applications. Moreover, BCTs have been greatly exploited as key precursors for developing curved molecular geometries toward accessing architecturally unique and technologically useful compounds. They also possess interesting applications in molecular and chiral molecular recognition as well as in the construction of higher symmetric polyhedra. Further, BCTs have been recognized as models for study of Mills-Nixon effect. They have also been useful in the synthesis of stabilized cationic derivatives and p-arene complexes. Fluorescence enhancement via charge-transfer effect has also been reported for donor-acceptor substituted BCTs. Highly stable pure blue emission has also been achieved for OLED technological applications for some BCTs. Similarly, they have also proved to be valuable precursors for advanced display technologies. There is a great demand for developing straightforward synthetic protocols toward such skeleta using readily available starting material. This review encompasses various stages of development in their synthesis, reactivity, and useful molecular architectures derived from them.

Flavor contributes significantly to consumer preferences of cooked sweetpotato. Sugars largely drive the sweet taste, while the volatile organic compounds (VOCs), mainly classified as alcohols, aldehydes, ketones, and terpenes, provide characteristic aromas and influence the overall perception of flavor. In this paper, we review sweetpotato VOCs identified in the literature from 1980 to 2024 and discuss the efforts to understand how these compounds influence sensory perception and consumer preferences. Over 400 VOCs have been identified in cooked sweetpotato with 76 known to be aroma-active. Most of these aroma-active compounds are generated from Maillard reactions, Strecker, lipid and carotenoid degradation, or thermal release of terpenes from glycosidic bonds during cooking. Suggested mechanisms of formation of these aroma-active compounds are described. However, specific VOCs that are responsible for different aromas and flavors in cooked sweetpotatoes are yet to be fully characterized. There are significant opportunities to further identify the key predictors of aroma and flavor attributes in sweetpotato, which can be used to enhance the quality of existing varieties and develop new ones using a wide range of genetic tools. This review summarizes 44 years of research aimed at identifying key aroma compounds in cooked sweetpotato and provides a roadmap for future studies to guide breeders in developing high-quality, consumer-preferred varieties.

Soft Actuators

Integration of microscale sensors and driving source in a single fiber enables fiber-based soft actuators to be feedback controllable. The completely coupled internal sensory system in soft actuators allows for their reliable operation despite the existence of unintentional stimuli. The approach to manufacture autonomously controllable soft actuators paves the way to expand their applications for biomedical and bioengineering fields. More in article number 2409742, Seongjun Park and co-workers.